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qsimulate-open
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bagel
Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Transition dipole moments
#285
Physfock
opened
10 hours ago
0
nacmtype
#284
Deping-Hu
closed
1 week ago
4
The correct signs at determinants in CASSCF
#283
valievrashid
closed
2 months ago
2
Compiling Issues
#282
AngeloRaymondRossi
opened
3 months ago
1
NBO analysis using CASPT2 electron density from BAGEL?
#281
EvGeGr
opened
3 months ago
0
XMS-CASPT2 Dyson orbitals
#280
humeniuka
closed
2 months ago
6
Are NEVPT2 analytical gradients available in BAGEL?
#279
EvGeGr
closed
4 months ago
1
Problems when compiling Bagel using an intel compiler (intel-2017.6.256)
#278
EvGeGr
closed
4 months ago
0
Bagel Installation error in make
#277
satyam2709
closed
4 months ago
1
Failing of a test from TestSuite
#276
EvGeGr
opened
4 months ago
0
Problem with configure: error: Could not link against boost_regex !
#275
EvGeGr
closed
4 months ago
5
Ecp basis set
#274
darkcoordinate
closed
4 months ago
1
How to get converged Lagrange multiplier in CASSCF
#273
lizhuzh
closed
4 months ago
1
Segmentatipn Fault
#272
satyam2709
closed
9 months ago
2
Bagel installation : Boost regex library
#271
satyam2709
closed
9 months ago
1
can BAGEL output thermochemistry after the hessian and frequency calculation?
#270
ABQTrap
closed
1 year ago
4
How to run calculations under point charge
#269
1637782459
closed
4 months ago
2
custom engine of geomeTRIC to work with BAGEL for constrained optimization ？
#268
ABQTrap
opened
1 year ago
4
how to perform CASSCF calculation of diradical ?
#267
ABQTrap
closed
1 year ago
3
geometric optimization end with only one optimization cycle
#266
ABQTrap
closed
1 year ago
2
Problems when using CASPT2 method
#265
meng1027-wang
opened
1 year ago
0
problem in NACME calculation using CASPT2 method
#264
Piju123
opened
1 year ago
0
Error encountered when compiling (undefined reference to bagel::Matrix1e ...)
#263
kalinitejxu
opened
1 year ago
0
explicitbond error during excited state optimization
#262
saumik-psi
opened
1 year ago
0
poor performance with AMD Threadripper 3970x
#261
craldaz
opened
1 year ago
1
CASSCF calculation on large system
#260
similt
opened
1 year ago
10
Errors in load_ref
#259
Lewis-Hutton1
opened
1 year ago
2
Problems compilling BAGEL using Boost 1.79.0
#258
rdguerrerom
opened
1 year ago
1
Some primitives are missing in cc-pvdz
#257
FreemanTheMaverick
closed
1 year ago
1
A memory problem with ecp basis sets
#256
FreemanTheMaverick
opened
1 year ago
1
Relativistic CASSCF without density fitting
#255
AleksandraLeszczyk
closed
1 year ago
2
Dyson method not working
#254
tnorthey
closed
1 year ago
1
Keyword required for transition metal and actinide atoms
#253
AleksandraLeszczyk
closed
1 year ago
1
Issues compiling BAGEL in Ubuntu 20.04.4 LTS
#252
AleksandraLeszczyk
closed
1 year ago
2
A problem with iodine
#251
FreemanTheMaverick
closed
1 year ago
4
Visualizing Complex-Valued Molecular Orbitals algorithm
#250
AMDALI
closed
1 year ago
1
A question about df_basis
#249
WANGBO428
closed
1 year ago
1
./TestSuite fails without explanation
#248
yurivict
closed
2 years ago
1
Natural orbitals for RAS-CI calculation?
#247
duykhoidang
opened
2 years ago
1
2 1-rdm
#246
ewapastorczak
closed
2 years ago
0
How to read moden file in ASD calculations
#245
WANGBO428
closed
2 years ago
4
Final XMS-CASPT2 CI vector
#244
LinyaoZhang
closed
2 years ago
5
Another problem in CASPT2 gradient
#243
FreemanTheMaverick
opened
2 years ago
2
Testcase he3_svp_asd-dmrg fails with MPICH 4.0.1
#242
mbanck
opened
2 years ago
5
XMS-CASPT state characters
#241
erjvd
closed
2 years ago
1
Failing tests on s390x
#240
utkarsh2102
closed
2 years ago
4
Fix underlying problem in #229
#239
shiozaki
closed
2 years ago
1
Fix underlying issue for #237
#238
shiozaki
closed
2 years ago
0
util:math:sphharmonics: fix build failure with GCC-11
#237
slyon
closed
2 years ago
1
Failed to compile & link bagel dynamic library
#236
rangsimanketkaew
closed
2 years ago
4
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